2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine

C48H44N6 — CID 134959848

IUPAC2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine
SMILESC=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ncccc6CCC=C)nc5)cn4)nc3)cn2)nc1
InChIInChI=1S/C48H44N6/c1-3-5-10-39-12-7-8-14-42(39)41-23-28-46(54-34-41)45-26-21-36(32-52-45)16-15-35-19-24-43(50-30-35)44-25-20-37(31-51-44)17-18-38-22-27-47(53-33-38)48-40(11-6-4-2)13-9-29-49-48/h3-4,7-9,12-14,19-34H,1-2,5-6,10-11,15-18H2
InChIKeyMAVSUSIDKGFZLS-UHFFFAOYSA-N
MW704.92 g/mol
LogP10.53
Rot. Bonds16

About 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine

2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine (PubChem CID 134959848) has the molecular formula C48H44N6 and a molecular weight of 704.92 g/mol. Its IUPAC name is 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine
PubChem CID134959848
Molecular FormulaC48H44N6
Molecular Weight704.92 g/mol
Exact Mass704.36
IUPAC Name2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine
SMILESC=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ncccc6CCC=C)nc5)cn4)nc3)cn2)nc1
InChIInChI=1S/C48H44N6/c1-3-5-10-39-12-7-8-14-42(39)41-23-28-46(54-34-41)45-26-21-36(32-52-45)16-15-35-19-24-43(50-30-35)44-25-20-37(31-51-44)17-18-38-22-27-47(53-33-38)48-40(11-6-4-2)13-9-29-49-48/h3-4,7-9,12-14,19-34H,1-2,5-6,10-11,15-18H2
InChIKeyMAVSUSIDKGFZLS-UHFFFAOYSA-N
XLogP10.53
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine with MolForge

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Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
BC-1215
CID 72201045
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
2,3,5,6-Tetrakis(2-pyridyl)pyrazine
CID 3034360
2-Isoquinolin-3-ylquinoline
CID 620696
2,5-Dipyridin-2-ylpyridine
CID 4580671
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
N-(2-pyridylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 76324529

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine?
The IUPAC name of 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine (CID 134959848) is 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine.
What is the SMILES notation for 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine?
The canonical SMILES for 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine is C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ncccc6CCC=C)nc5)cn4)nc3)cn2)nc1.
What is the InChIKey of 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine?
The InChIKey is MAVSUSIDKGFZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N6/c1-3-5-10-39-12-7-8-14-42(39)41-23-28-46(54-34-41)45-26-21-36(32-52-45)16-15-35-19-24-43(50-30-35)44-25-20-37(31-51-44)17-18-38-22-27-47(53-33-38)48-40(11-6-4-2)13-9-29-49-48/h3-4,7-9,12-14,19-34H,1-2,5-6,10-11,15-18H2.
What are the key properties of 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine?
2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine has a molecular weight of 704.92 g/mol, XLogP of 10.53, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-but-3-enylphenyl)-2-pyridinyl]-5-[2-[6-[5-[2-[6-(3-but-3-enyl-2-pyridinyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]pyridine is sourced from PubChem (CID 134959848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).